2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

C16H14ClN7O — CID 156715731

IUPAC2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCn1cc(Nc2ncc3c(n2)NC(=O)N(c2ccccc2)C3)c(Cl)n1
InChIInChI=1S/C16H14ClN7O/c1-23-9-12(13(17)22-23)19-15-18-7-10-8-24(11-5-3-2-4-6-11)16(25)21-14(10)20-15/h2-7,9H,8H2,1H3,(H2,18,19,20,21,25)
InChIKeyONRXLWUBDZQKQM-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.16
Rot. Bonds3

About 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 156715731) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID156715731
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCn1cc(Nc2ncc3c(n2)NC(=O)N(c2ccccc2)C3)c(Cl)n1
InChIInChI=1S/C16H14ClN7O/c1-23-9-12(13(17)22-23)19-15-18-7-10-8-24(11-5-3-2-4-6-11)16(25)21-14(10)20-15/h2-7,9H,8H2,1H3,(H2,18,19,20,21,25)
InChIKeyONRXLWUBDZQKQM-UHFFFAOYSA-N
XLogP3.16
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
CID 165398741
(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide
CID 156715624
6-(2-chlorophenyl)-2-[[1-(hydroxymethyl)cyclohexyl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 18425419
6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 22125187
5-bromo-N-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 126505088
6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine
CID 23381143
N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764
3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166655290
CID 69363059
CID 69363059
2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 159901907
2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 90878069
6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 18425394

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 156715731) is 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is Cn1cc(Nc2ncc3c(n2)NC(=O)N(c2ccccc2)C3)c(Cl)n1.
What is the InChIKey of 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is ONRXLWUBDZQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-23-9-12(13(17)22-23)19-15-18-7-10-8-24(11-5-3-2-4-6-11)16(25)21-14(10)20-15/h2-7,9H,8H2,1H3,(H2,18,19,20,21,25).
What are the key properties of 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 355.79 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-methylpyrazol-4-yl)amino]-6-phenyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 156715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).